(3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene

C58H62F6N8O6 — CID 158335483

About (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene

(3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene (PubChem CID 158335483) has the molecular formula C58H62F6N8O6 and a molecular weight of 1081.17 g/mol. Its IUPAC name is (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene.

Molecular Properties

• Compound Name: (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene
• PubChem CID: 158335483
• Molecular Formula: C58H62F6N8O6
• Molecular Weight: 1081.17 g/mol
• Exact Mass: 1080.47
• IUPAC Name: (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene
• SMILES: CN(C)CCN(Cc1ccccc1)C(=O)[C@@H]1Cc2ccccc2CN1.CN(C)CCN(Cc1ccccc1)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)Nc1ccc(OC(F)(F)F)cc1.O=C=Nc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C29H31F3N4O3.C21H27N3O.C8H4F3NO2/c1-34(2)16-17-35(19-21-8-4-3-5-9-21)27(37)26-18-22-10-6-7-11-23(22)20-36(26)28(38)33-24-12-14-25(15-13-24)39-29(30,31)32;1-23(2)12-13-24(16-17-8-4-3-5-9-17)21(25)20-14-18-10-6-7-11-19(18)15-22-20;9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h3-15,26H,16-20H2,1-2H3,(H,33,38);3-11,20,22H,12-16H2,1-2H3;1-4H/t26-;20-;/m00./s1
• InChIKey: GQNIZHMPLCFBCG-MSQVZXSRSA-N
• XLogP: 9.98
• TPSA: 139.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.17
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene?

The IUPAC name of (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene (CID 158335483) is (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene.

What is the SMILES notation for (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene?

The canonical SMILES for (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene is CN(C)CCN(Cc1ccccc1)C(=O)[C@@H]1Cc2ccccc2CN1.CN(C)CCN(Cc1ccccc1)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)Nc1ccc(OC(F)(F)F)cc1.O=C=Nc1ccc(OC(F)(F)F)cc1.

What is the InChIKey of (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene?

The InChIKey is GQNIZHMPLCFBCG-MSQVZXSRSA-N. The full InChI is InChI=1S/C29H31F3N4O3.C21H27N3O.C8H4F3NO2/c1-34(2)16-17-35(19-21-8-4-3-5-9-21)27(37)26-18-22-10-6-7-11-23(22)20-36(26)28(38)33-24-12-14-25(15-13-24)39-29(30,31)32;1-23(2)12-13-24(16-17-8-4-3-5-9-17)21(25)20-14-18-10-6-7-11-19(18)15-22-20;9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h3-15,26H,16-20H2,1-2H3,(H,33,38);3-11,20,22H,12-16H2,1-2H3;1-4H/t26-;20-;/m00./s1.

What are the key properties of (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene?

(3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene has a molecular weight of 1081.17 g/mol, XLogP of 9.98, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3S)-3-N-benzyl-3-N-[2-(dimethylamino)ethyl]-2-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;1-isocyanato-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 158335483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).